el1:  Fe
struct:  bcc
lp:  2.851
ecoh:  4.28
surf:  110
size:  (1.0, 1.0, 7.0)
vacuum:  4.0
orig
n1: 7
ene1: -28.971298
ene1pa: -4.13875685714
esub: -4.28
sarea1:  5.74750604595
esurff1:  1378.05432238  mJ/m^2
relaxed
ene2m: -28.975568
ene2mpa: -4.13936685714
sarea2:  5.74750604595
esurff2m:  1372.10279001  mJ/m^2
